3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide

C13H16BrNO3S — CID 113429210

IUPAC3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide
SMILESCOc1ccc(C(=O)NC2CCS(=O)CC2)cc1Br
InChIInChI=1S/C13H16BrNO3S/c1-18-12-3-2-9(8-11(12)14)13(16)15-10-4-6-19(17)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyTVUGWZZKCSYTLG-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.10
Rot. Bonds3

About 3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide

3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide (PubChem CID 113429210) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide
PubChem CID113429210
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide
SMILESCOc1ccc(C(=O)NC2CCS(=O)CC2)cc1Br
InChIInChI=1S/C13H16BrNO3S/c1-18-12-3-2-9(8-11(12)14)13(16)15-10-4-6-19(17)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyTVUGWZZKCSYTLG-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376
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3-bromo-4-methoxy-N-(6-oxopiperidin-3-yl)benzamide
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3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide
CID 115563924
3-bromo-N-cyclopentyl-4-(2-methoxyethoxy)benzamide
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N-(2-aminocyclopropyl)-3-bromo-4-methoxybenzamide
CID 61033826
3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide
CID 62662939
3-bromo-4-methoxy-N-(2-methoxycyclopentyl)benzamide
CID 62086482
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-methoxy-N-[(1S,3R)-1-oxothiolan-3-yl]-4-prop-2-enoxybenzamide
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N-(4-bromocyclohexyl)-3,4-dimethoxybenzamide
CID 114309034
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CID 67897205

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide (CID 113429210) is 3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide is COc1ccc(C(=O)NC2CCS(=O)CC2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide?
The InChIKey is TVUGWZZKCSYTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-18-12-3-2-9(8-11(12)14)13(16)15-10-4-6-19(17)7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16).
What are the key properties of 3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide?
3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide has a molecular weight of 346.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide is sourced from PubChem (CID 113429210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).